(8S)-6-[(2-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 205270
• 分子式: C30H28ClN3O5
• 平均质量: 546.01342
• 单一同位素质量: 545.17174869
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1c(Cl)cccc1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C30H28ClN3O5/c1-37-24-12-18(13-25(38-2)29(24)39-3)28-27-20(19-9-5-7-11-22(19)32-27)14-23-30(36)33(16-26(35)34(23)28)15-17-8-4-6-10-21(17)31/h4-13,23,28,32H,14-16H2,1-3H3/t23-,28?/m0/s1
• InChIKey: WNVBSENCDNHGSA-UHFKCPIBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(2-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[(2-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164261180
• PubChem CID: 16401329

理论计算性质

• Acid pKa: 15.169863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8716109
• LogD (pH = 7.4): 3.8716109
• Log P: 3.8716109
• 摩尔折射率: 147.1217 cm^3
• 极化性: 57.980885 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds